(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(3-methoxypropyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 637686
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCOC)CN(C1)Cc1ccncc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H34N4O3/c1-33-13-3-10-28-25(31)22-14-23(18-30(17-22)16-19-8-11-27-12-9-19)26(32)29-24-7-6-20-4-2-5-21(20)15-24/h6-9,11-12,15,22-23H,2-5,10,13-14,16-18H2,1H3,(H,28,31)(H,29,32)/t22-,23+/m0/s1
• InChIKey: HIWGPXVFXAKJPO-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(3-methoxypropyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(3-methoxypropyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(3-methoxypropyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.252818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8312125
• LogD (pH = 7.4): 0.88514286
• Log P: 2.1763453
• 摩尔折射率: 130.5439 cm^3
• 极化性: 49.654373 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.1
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8